Information card for entry 1507120

Structure parameters

• Formula: C26 H32 O7
• Calculated formula: C26 H32 O7
• SMILES: O[C@]1(C(=O)[C@@]2(C[C@H]3C(=C4CC(=O)OC(C4=CC[C@@]3([C@@](C1=O)(C(=O)OC)C2=C)C)(C)C)C)C)C
• Title of publication: Berkeleydione and berkeleytrione, new bioactive metabolites from an acid mine organism.
• Authors of publication: Stierle, Donald B.; Stierle, Andrea A.; Hobbs, J. David; Stokken, Janalee; Clardy, Jon
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 1049 - 1052
• a: 9.21 ± 0.002 Å
• b: 14.639 ± 0.003 Å
• c: 17.498 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2359.2 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No